5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin

C40H30N4S4 — CID 136734792

IUPAC5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin
SMILESCc1ccsc1-c1c2nc(c(-c3sccc3C)c3ccc([nH]3)c(-c3sccc3C)c3nc(c(-c4sccc4C)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H30N4S4/c1-21-13-17-45-37(21)33-25-5-7-27(41-25)34(38-22(2)14-18-46-38)29-9-11-31(43-29)36(40-24(4)16-20-48-40)32-12-10-30(44-32)35(28-8-6-26(33)42-28)39-23(3)15-19-47-39/h5-20,41,44H,1-4H3/b33-25+,33-26+,34-27+,34-29+,35-28+,35-30+,36-31+,36-32+
InChIKeyIUXGEFLHOGSTTP-KRQUYQEWSA-N
MW694.98 g/mol
LogP12.80
Rot. Bonds4

About 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin (PubChem CID 136734792) has the molecular formula C40H30N4S4 and a molecular weight of 694.98 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin
PubChem CID136734792
Molecular FormulaC40H30N4S4
Molecular Weight694.98 g/mol
Exact Mass694.14
IUPAC Name5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin
SMILESCc1ccsc1-c1c2nc(c(-c3sccc3C)c3ccc([nH]3)c(-c3sccc3C)c3nc(c(-c4sccc4C)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H30N4S4/c1-21-13-17-45-37(21)33-25-5-7-27(41-25)34(38-22(2)14-18-46-38)29-9-11-31(43-29)36(40-24(4)16-20-48-40)32-12-10-30(44-32)35(28-8-6-26(33)42-28)39-23(3)15-19-47-39/h5-20,41,44H,1-4H3/b33-25+,33-26+,34-27+,34-29+,35-28+,35-30+,36-31+,36-32+
InChIKeyIUXGEFLHOGSTTP-KRQUYQEWSA-N
XLogP12.80
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.98
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin (CID 136734792) is 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin is Cc1ccsc1-c1c2nc(c(-c3sccc3C)c3ccc([nH]3)c(-c3sccc3C)c3nc(c(-c4sccc4C)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin?
The InChIKey is IUXGEFLHOGSTTP-KRQUYQEWSA-N. The full InChI is InChI=1S/C40H30N4S4/c1-21-13-17-45-37(21)33-25-5-7-27(41-25)34(38-22(2)14-18-46-38)29-9-11-31(43-29)36(40-24(4)16-20-48-40)32-12-10-30(44-32)35(28-8-6-26(33)42-28)39-23(3)15-19-47-39/h5-20,41,44H,1-4H3/b33-25+,33-26+,34-27+,34-29+,35-28+,35-30+,36-31+,36-32+.
What are the key properties of 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin has a molecular weight of 694.98 g/mol, XLogP of 12.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3-methylthiophen-2-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136734792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).